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- W3089436430 endingPage "118959" @default.
- W3089436430 startingPage "118959" @default.
- W3089436430 abstract "Abstract Hydrogen storage efficiency is essential for a booming clean hydrogen energy economy. Mg-based hydrogen storage materials have been intensively investigated due to their advantages of high theoretical storage capacity, satisfactory reversibility and natural abundance. However, the high thermal stability of Mg–H bonds leads to a high dehydrogenation temperature and sluggish kinetics. The construction of models for examining the interactions of hydrogen with Mg(MgH2) and the catalytic mechanism of catalyst additives is important. Therefore, this paper reviews recent advances in modelling and focuses on first-principles calculation applications in hydrogen adsorption, dissociation and diffusion energy calculations on Mg(0001) and high indexed Mg(10 1 - 3) surfaces with element doping, strain and alloy additives. The applications of first-principles calculations on the particle size and dehydrogenation of MgH2 are also reviewed." @default.
- W3089436430 created "2020-10-08" @default.
- W3089436430 creator A5024141608 @default.
- W3089436430 creator A5031479914 @default.
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- W3089436430 creator A5037474559 @default.
- W3089436430 creator A5040040696 @default.
- W3089436430 creator A5042455560 @default.
- W3089436430 creator A5057070347 @default.
- W3089436430 creator A5069683979 @default.
- W3089436430 creator A5088579856 @default.
- W3089436430 date "2020-11-01" @default.
- W3089436430 modified "2023-10-03" @default.
- W3089436430 title "First-principles studies in Mg-based hydrogen storage Materials: A review" @default.
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